[(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea

C12H15ClN2S — CID 87837615

IUPAC[(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea
SMILESNC(=S)N[C@@H](CC1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2S/c13-10-5-3-9(4-6-10)11(15-12(14)16)7-8-1-2-8/h3-6,8,11H,1-2,7H2,(H3,14,15,16)/t11-/m0/s1
InChIKeySECFEVWALRUEDZ-NSHDSACASA-N
MW254.79 g/mol
LogP3.01
Rot. Bonds4

About [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea

[(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea (PubChem CID 87837615) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea
PubChem CID87837615
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name[(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea
SMILESNC(=S)N[C@@H](CC1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2S/c13-10-5-3-9(4-6-10)11(15-12(14)16)7-8-1-2-8/h3-6,8,11H,1-2,7H2,(H3,14,15,16)/t11-/m0/s1
InChIKeySECFEVWALRUEDZ-NSHDSACASA-N
XLogP3.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.01
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

[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea
CID 87838360
[2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea
CID 18507861
[1-(4-chlorophenyl)-2-cyclopropylethyl]hydrazine
CID 105193196
1-(1-bromo-2-cyclopropylethyl)-4-chlorobenzene
CID 63437413
[1-(4-chlorophenyl)-2-(3-ethoxycyclobutyl)ethyl]hydrazine
CID 103170363
(2S)-2-(4-chlorophenyl)-3-(cyclopropylmethylamino)propanamide
CID 67518777
[2-cyclopropyl-1-(3,4-difluorophenyl)ethyl]hydrazine
CID 105196978
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
1-(4-chlorophenyl)-N-[(4-ethylcyclohexyl)methyl]butan-1-amine
CID 63451823
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
1-(4-chlorophenyl)sulfanyl-3-cyclopropylpropan-2-ol
CID 66142592

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea (CID 87837615) is [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea is NC(=S)N[C@@H](CC1CC1)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea?
The InChIKey is SECFEVWALRUEDZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClN2S/c13-10-5-3-9(4-6-10)11(15-12(14)16)7-8-1-2-8/h3-6,8,11H,1-2,7H2,(H3,14,15,16)/t11-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea?
[(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea has a molecular weight of 254.79 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea is sourced from PubChem (CID 87837615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).