1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea

C10H12ClN3S — CID 134093218

IUPAC1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NN(C(N)=S)c1cccc(Cl)c1
InChIInChI=1S/C10H12ClN3S/c1-7(2)13-14(10(12)15)9-5-3-4-8(11)6-9/h3-6H,1-2H3,(H2,12,15)
InChIKeyAJROADAQXZQKCI-UHFFFAOYSA-N
MW241.75 g/mol
LogP2.79
Rot. Bonds2

About 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea

1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea (PubChem CID 134093218) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
PubChem CID134093218
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NN(C(N)=S)c1cccc(Cl)c1
InChIInChI=1S/C10H12ClN3S/c1-7(2)13-14(10(12)15)9-5-3-4-8(11)6-9/h3-6H,1-2H3,(H2,12,15)
InChIKeyAJROADAQXZQKCI-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-(4-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
CID 22302589
1,1-bis(3-chlorophenyl)thiourea
CID 18515542
1-amino-1-(3-chlorophenyl)thiourea
CID 13162100
1-(2-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
CID 134119954
1-(3-chlorophenyl)-2-hydroxy-1-methylguanidine
CID 88840581
1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 134116717
1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea
CID 174350995
1-(3-chlorophenyl)-1-(2-phenylethyl)thiourea
CID 174322403
N-(3-chlorophenyl)-N-hydroxyacetamide
CID 13158205
N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide
CID 131854278
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
1-(3-chlorophenyl)-1-fluorohydrazine
CID 53401109

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea (CID 134093218) is 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea is CC(C)=NN(C(N)=S)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea?
The InChIKey is AJROADAQXZQKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-7(2)13-14(10(12)15)9-5-3-4-8(11)6-9/h3-6H,1-2H3,(H2,12,15).
What are the key properties of 1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea?
1-(3-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-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea is sourced from PubChem (CID 134093218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).