1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea

C18H30N2S — CID 19653213

IUPAC1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)CN(CC(C)C)C(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H30N2S/c1-13(2)11-20(12-14(3)4)18(21)19-17-9-7-16(8-10-17)15(5)6/h7-10,13-15H,11-12H2,1-6H3,(H,19,21)
InChIKeyQGGLMCNGOJEIEP-UHFFFAOYSA-N
MW306.52 g/mol
LogP5.12
Rot. Bonds6

About 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea

1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 19653213) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID19653213
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)CN(CC(C)C)C(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H30N2S/c1-13(2)11-20(12-14(3)4)18(21)19-17-9-7-16(8-10-17)15(5)6/h7-10,13-15H,11-12H2,1-6H3,(H,19,21)
InChIKeyQGGLMCNGOJEIEP-UHFFFAOYSA-N
XLogP5.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
CID 2386179
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
methyl 4-[bis(2-methylpropyl)carbamothioylamino]benzoate
CID 726370
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
1-amino-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)thiourea
CID 134118658
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
CID 19653231
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8683147
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
O-methyl N-(4-propan-2-ylphenyl)carbamothioate
CID 2803934
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
CID 17283656

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea (CID 19653213) is 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea is CC(C)CN(CC(C)C)C(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is QGGLMCNGOJEIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-13(2)11-20(12-14(3)4)18(21)19-17-9-7-16(8-10-17)15(5)6/h7-10,13-15H,11-12H2,1-6H3,(H,19,21).
What are the key properties of 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea?
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 306.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 19653213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).