1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea

C22H22N4O2S2 — CID 141158016

IUPAC1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea
SMILESO=C(CC(=O)NNC(=S)Nc1cccc2ccccc12)CC(S)Nc1ccccc1
InChIInChI=1S/C22H22N4O2S2/c27-17(14-21(29)23-16-9-2-1-3-10-16)13-20(28)25-26-22(30)24-19-12-6-8-15-7-4-5-11-18(15)19/h1-12,21,23,29H,13-14H2,(H,25,28)(H2,24,26,30)
InChIKeyDDXYEKOCXBCGMS-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.87
Rot. Bonds7

About 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea

1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea (PubChem CID 141158016) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea
PubChem CID141158016
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea
SMILESO=C(CC(=O)NNC(=S)Nc1cccc2ccccc12)CC(S)Nc1ccccc1
InChIInChI=1S/C22H22N4O2S2/c27-17(14-21(29)23-16-9-2-1-3-10-16)13-20(28)25-26-22(30)24-19-12-6-8-15-7-4-5-11-18(15)19/h1-12,21,23,29H,13-14H2,(H,25,28)(H2,24,26,30)
InChIKeyDDXYEKOCXBCGMS-UHFFFAOYSA-N
XLogP3.87
TPSA82.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea
CID 141158020
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea
CID 141158074
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
CID 2302561
2-anilino-N-naphthalen-1-ylacetamide
CID 767556
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
3-fluoro-N-naphthalen-1-ylpropanamide
CID 67224476
1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea
CID 17373493
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
2-(naphthalen-1-ylamino)-N-phenylacetamide
CID 9082358
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386

Frequently Asked Questions

What is the IUPAC name of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea (CID 141158016) is 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea is O=C(CC(=O)NNC(=S)Nc1cccc2ccccc12)CC(S)Nc1ccccc1.
What is the InChIKey of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea?
The InChIKey is DDXYEKOCXBCGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c27-17(14-21(29)23-16-9-2-1-3-10-16)13-20(28)25-26-22(30)24-19-12-6-8-15-7-4-5-11-18(15)19/h1-12,21,23,29H,13-14H2,(H,25,28)(H2,24,26,30).
What are the key properties of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea?
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea has a molecular weight of 438.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 141158016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).