1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea

C15H22N4S2 — CID 8619092

IUPAC1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
SMILESC=C(C)CNC(=S)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C15H22N4S2/c1-10(2)9-16-14(20)18-19-15(21)17-13-7-5-12(6-8-13)11(3)4/h5-8,11H,1,9H2,2-4H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyCKSCWMGJLMSGJH-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.05
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea

1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea (PubChem CID 8619092) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
PubChem CID8619092
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC Name1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
SMILESC=C(C)CNC(=S)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C15H22N4S2/c1-10(2)9-16-14(20)18-19-15(21)17-13-7-5-12(6-8-13)11(3)4/h5-8,11H,1,9H2,2-4H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyCKSCWMGJLMSGJH-UHFFFAOYSA-N
XLogP3.05
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564789
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
N-[(2S)-3-methyl-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]butan-2-yl]acetamide
CID 9157611
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 9157643
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea (CID 8619092) is 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea is C=C(C)CNC(=S)NNC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea?
The InChIKey is CKSCWMGJLMSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2/c1-10(2)9-16-14(20)18-19-15(21)17-13-7-5-12(6-8-13)11(3)4/h5-8,11H,1,9H2,2-4H3,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea?
1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea has a molecular weight of 322.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8619092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).