1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea

C10H12ClN3S — CID 22302589

IUPAC1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NN(C(N)=S)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3S/c1-7(2)13-14(10(12)15)9-5-3-8(11)4-6-9/h3-6H,1-2H3,(H2,12,15)
InChIKeyCDIZTNLIIXVCTH-UHFFFAOYSA-N
MW241.75 g/mol
LogP2.79
Rot. Bonds2

About 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea

1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea (PubChem CID 22302589) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
PubChem CID22302589
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NN(C(N)=S)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3S/c1-7(2)13-14(10(12)15)9-5-3-8(11)4-6-9/h3-6H,1-2H3,(H2,12,15)
InChIKeyCDIZTNLIIXVCTH-UHFFFAOYSA-N
XLogP2.79
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
CID 134093218
1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 121473259
(Z)-3-amino-3-(4-chlorophenyl)-2-methylprop-2-enethioamide
CID 87300600
N-(4-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 62969966
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea
CID 177464678
1-carbamimidoyl-1,2-bis(4-chlorophenyl)guanidine
CID 57357482
N-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 139245860
1-[(4-chlorobenzoyl)amino]-1-methylthiourea
CID 165352837
[2-(4-chloro-N-methylanilino)-2-oxoethyl] acetate
CID 134104348
[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 139080292
[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea (CID 22302589) is 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea is CC(C)=NN(C(N)=S)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea?
The InChIKey is CDIZTNLIIXVCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-7(2)13-14(10(12)15)9-5-3-8(11)4-6-9/h3-6H,1-2H3,(H2,12,15).
What are the key properties of 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea?
1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea has a molecular weight of 241.75 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea is sourced from PubChem (CID 22302589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).