1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

C20H25N3OS2 — CID 17373026

IUPAC1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H25N3OS2/c1-14(2)16-8-10-18(11-9-16)21-20(25)23-22-19(24)13-26-12-17-7-5-4-6-15(17)3/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyOXUDTILEMVWUQI-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.37
Rot. Bonds6

About 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 17373026) has the molecular formula C20H25N3OS2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID17373026
Molecular FormulaC20H25N3OS2
Molecular Weight387.57 g/mol
Exact Mass387.14
IUPAC Name1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H25N3OS2/c1-14(2)16-8-10-18(11-9-16)21-20(25)23-22-19(24)13-26-12-17-7-5-4-6-15(17)3/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyOXUDTILEMVWUQI-UHFFFAOYSA-N
XLogP4.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
2-[(2-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 875299
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373118
1-(2,3-dichlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373036
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373039
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157491
1-(5-chloro-2-methoxyphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373111
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 2728146
1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 3844116
1-[[(2R)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157616

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (CID 17373026) is 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is Cc1ccccc1CSCC(=O)NNC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is OXUDTILEMVWUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS2/c1-14(2)16-8-10-18(11-9-16)21-20(25)23-22-19(24)13-26-12-17-7-5-4-6-15(17)3/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 387.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 17373026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).