1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea

C20H24ClN3OS — CID 9376702

IUPAC1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
SMILESCC(C)(C)c1ccc(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H24ClN3OS/c1-20(2,3)15-10-7-14(8-11-15)9-12-18(25)23-24-19(26)22-17-6-4-5-16(21)13-17/h4-8,10-11,13H,9,12H2,1-3H3,(H,23,25)(H2,22,24,26)
InChIKeyMEUTZLKPHKIJLT-UHFFFAOYSA-N
MW389.95 g/mol
LogP4.59
Rot. Bonds4

About 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea

1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea (PubChem CID 9376702) has the molecular formula C20H24ClN3OS and a molecular weight of 389.95 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
PubChem CID9376702
Molecular FormulaC20H24ClN3OS
Molecular Weight389.95 g/mol
Exact Mass389.13
IUPAC Name1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
SMILESCC(C)(C)c1ccc(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H24ClN3OS/c1-20(2,3)15-10-7-14(8-11-15)9-12-18(25)23-24-19(26)22-17-6-4-5-16(21)13-17/h4-8,10-11,13H,9,12H2,1-3H3,(H,23,25)(H2,22,24,26)
InChIKeyMEUTZLKPHKIJLT-UHFFFAOYSA-N
XLogP4.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
3-(4-tert-butylphenyl)-N-(3-chlorophenyl)propanamide
CID 19221190
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
1-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340
N-(3-bromophenyl)-3-(4-tert-butylphenyl)propanamide
CID 19221197
1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9376944
1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9376723
1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 9480319
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea (CID 9376702) is 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea is CC(C)(C)c1ccc(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea?
The InChIKey is MEUTZLKPHKIJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3OS/c1-20(2,3)15-10-7-14(8-11-15)9-12-18(25)23-24-19(26)22-17-6-4-5-16(21)13-17/h4-8,10-11,13H,9,12H2,1-3H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea?
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea has a molecular weight of 389.95 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 9376702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).