1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

C16H25ClN2S — CID 19652264

IUPAC1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2S/c1-15(2,3)11-16(4,5)19-14(20)18-10-12-6-8-13(17)9-7-12/h6-9H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyVPASGLYUYXHJCV-UHFFFAOYSA-N
MW312.91 g/mol
LogP4.52
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 19652264) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID19652264
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2S/c1-15(2,3)11-16(4,5)19-14(20)18-10-12-6-8-13(17)9-7-12/h6-9H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyVPASGLYUYXHJCV-UHFFFAOYSA-N
XLogP4.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 3540503
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea
CID 19687484
1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
CID 139755666
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108867688
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 19652264) is 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is VPASGLYUYXHJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-15(2,3)11-16(4,5)19-14(20)18-10-12-6-8-13(17)9-7-12/h6-9H,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 312.91 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 19652264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).