(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate

C11H15ClN2S — CID 9357954

IUPAC(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate
SMILESCC(C)/N=C(\N)SCc1cccc(Cl)c1
InChIInChI=1S/C11H15ClN2S/c1-8(2)14-11(13)15-7-9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H2,13,14)
InChIKeyFZBTUZCAGQNRTI-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.30
Rot. Bonds3

About (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate

(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate (PubChem CID 9357954) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate
PubChem CID9357954
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate
SMILESCC(C)/N=C(\N)SCc1cccc(Cl)c1
InChIInChI=1S/C11H15ClN2S/c1-8(2)14-11(13)15-7-9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H2,13,14)
InChIKeyFZBTUZCAGQNRTI-UHFFFAOYSA-N
XLogP3.30
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
(3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate
CID 11820961
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride
CID 47157680
methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
CID 8775881
(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775714
3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol
CID 62914608
3-amino-1-(3-chlorophenyl)butan-2-ol
CID 82397554
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
2-[2-(3-chlorophenyl)ethyl]-1-ethylguanidine
CID 111031390

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate?
The IUPAC name of (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate (CID 9357954) is (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate is CC(C)/N=C(\N)SCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate?
The InChIKey is FZBTUZCAGQNRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-8(2)14-11(13)15-7-9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H2,13,14).
What are the key properties of (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate?
(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate has a molecular weight of 242.78 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 9357954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).