1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea

C16H20N4OS3 — CID 8559689

IUPAC1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
SMILESCSCCCNC(=S)NNC(=O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H20N4OS3/c1-23-9-5-8-17-16(22)20-19-14(21)10-15-18-13(11-24-15)12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,19,21)(H2,17,20,22)
InChIKeyQFWYXAVPBTUMLE-UHFFFAOYSA-N
MW380.56 g/mol
LogP2.60
Rot. Bonds7

About 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea

1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea (PubChem CID 8559689) has the molecular formula C16H20N4OS3 and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
PubChem CID8559689
Molecular FormulaC16H20N4OS3
Molecular Weight380.56 g/mol
Exact Mass380.08
IUPAC Name1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
SMILESCSCCCNC(=S)NNC(=O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H20N4OS3/c1-23-9-5-8-17-16(22)20-19-14(21)10-15-18-13(11-24-15)12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,19,21)(H2,17,20,22)
InChIKeyQFWYXAVPBTUMLE-UHFFFAOYSA-N
XLogP2.60
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
CID 8559731
2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111628082
N-[(Z)-hexan-2-ylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881024
3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane
CID 158101924
2-(4-phenyl-1,3-thiazol-2-yl)ethanethioamide
CID 724012
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881280
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 1497759
N-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8963676
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135767838
3-amino-1-(4-phenyl-1,3-thiazol-2-yl)hexan-2-one
CID 116554751
1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one
CID 79819644
2-(4-phenyl-1,3-thiazol-2-yl)-1-pyridin-3-ylethanone
CID 112731528

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea (CID 8559689) is 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea is CSCCCNC(=S)NNC(=O)Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea?
The InChIKey is QFWYXAVPBTUMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS3/c1-23-9-5-8-17-16(22)20-19-14(21)10-15-18-13(11-24-15)12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,19,21)(H2,17,20,22).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea?
1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea has a molecular weight of 380.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8559689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).