1-(4-chlorophenyl)-3-pentan-3-ylthiourea

C12H17ClN2S — CID 8669297

IUPAC1-(4-chlorophenyl)-3-pentan-3-ylthiourea
SMILESCCC(CC)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-3-10(4-2)14-12(16)15-11-7-5-9(13)6-8-11/h5-8,10H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyAMKKAXQAYMVLRM-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.82
Rot. Bonds4

About 1-(4-chlorophenyl)-3-pentan-3-ylthiourea

1-(4-chlorophenyl)-3-pentan-3-ylthiourea (PubChem CID 8669297) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-pentan-3-ylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-pentan-3-ylthiourea
PubChem CID8669297
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name1-(4-chlorophenyl)-3-pentan-3-ylthiourea
SMILESCCC(CC)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-3-10(4-2)14-12(16)15-11-7-5-9(13)6-8-11/h5-8,10H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyAMKKAXQAYMVLRM-UHFFFAOYSA-N
XLogP3.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.82
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-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
CID 87649515
1-hexan-3-yl-3-phenylthiourea
CID 115596471
1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636973
1-[2-[(2R)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636964
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetamide
CID 9167444
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-pentan-3-ylthiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-pentan-3-ylthiourea (CID 8669297) is 1-(4-chlorophenyl)-3-pentan-3-ylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-pentan-3-ylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-pentan-3-ylthiourea is CCC(CC)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-pentan-3-ylthiourea?
The InChIKey is AMKKAXQAYMVLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-10(4-2)14-12(16)15-11-7-5-9(13)6-8-11/h5-8,10H,3-4H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-chlorophenyl)-3-pentan-3-ylthiourea?
1-(4-chlorophenyl)-3-pentan-3-ylthiourea has a molecular weight of 256.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-pentan-3-ylthiourea is sourced from PubChem (CID 8669297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).