1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea

C24H32N6O4S4 — CID 139225718

IUPAC1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea
SMILESO=C(CSCCOCCOCCSCC(=O)NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C24H32N6O4S4/c31-21(27-29-23(35)25-19-7-3-1-4-8-19)17-37-15-13-33-11-12-34-14-16-38-18-22(32)28-30-24(36)26-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,27,31)(H,28,32)(H2,25,29,35)(H2,26,30,36)
InChIKeyLDGYHGGFKSBWIP-UHFFFAOYSA-N
MW596.83 g/mol
LogP2.52
Rot. Bonds15

About 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea

1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea (PubChem CID 139225718) has the molecular formula C24H32N6O4S4 and a molecular weight of 596.83 g/mol. Its IUPAC name is 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea
PubChem CID139225718
Molecular FormulaC24H32N6O4S4
Molecular Weight596.83 g/mol
Exact Mass596.14
IUPAC Name1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea
SMILESO=C(CSCCOCCOCCSCC(=O)NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C24H32N6O4S4/c31-21(27-29-23(35)25-19-7-3-1-4-8-19)17-37-15-13-33-11-12-34-14-16-38-18-22(32)28-30-24(36)26-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,27,31)(H,28,32)(H2,25,29,35)(H2,26,30,36)
InChIKeyLDGYHGGFKSBWIP-UHFFFAOYSA-N
XLogP2.52
TPSA124.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 25103488
1-[[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-3-phenylthiourea
CID 10760923
1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
CID 3864523
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
1-phenyl-3-[[2-(4-propan-2-yloxyphenyl)acetyl]amino]thiourea
CID 950308
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 848903
1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 35581096
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea (CID 139225718) is 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea is O=C(CSCCOCCOCCSCC(=O)NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea?
The InChIKey is LDGYHGGFKSBWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S4/c31-21(27-29-23(35)25-19-7-3-1-4-8-19)17-37-15-13-33-11-12-34-14-16-38-18-22(32)28-30-24(36)26-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,27,31)(H,28,32)(H2,25,29,35)(H2,26,30,36).
What are the key properties of 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea?
1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea has a molecular weight of 596.83 g/mol, XLogP of 2.52, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 139225718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).