1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea

C12H17ClN2S — CID 115570972

IUPAC1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-3-8-14-12(16)15(2)9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyIPUSNNDKUSIPHC-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.06
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea

1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea (PubChem CID 115570972) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
PubChem CID115570972
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-3-8-14-12(16)15(2)9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyIPUSNNDKUSIPHC-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.06
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

1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 113218431
1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
CID 115570961
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 8786011
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
CID 115570910
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 133149261
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8770481
3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea
CID 115590143
N-[(4-chlorophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618069

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea (CID 115570972) is 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea is CCCNC(=S)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea?
The InChIKey is IPUSNNDKUSIPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-8-14-12(16)15(2)9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea?
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea has a molecular weight of 256.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea is sourced from PubChem (CID 115570972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).