1,1-bis(3-chlorophenyl)thiourea

C13H10Cl2N2S — CID 18515542

IUPAC1,1-bis(3-chlorophenyl)thiourea
SMILESNC(=S)N(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C13H10Cl2N2S/c14-9-3-1-5-11(7-9)17(13(16)18)12-6-2-4-10(15)8-12/h1-8H,(H2,16,18)
InChIKeyHHXUCRKWOVLNMR-UHFFFAOYSA-N
MW297.21 g/mol
LogP4.38
Rot. Bonds2

About 1,1-bis(3-chlorophenyl)thiourea

1,1-bis(3-chlorophenyl)thiourea (PubChem CID 18515542) has the molecular formula C13H10Cl2N2S and a molecular weight of 297.21 g/mol. Its IUPAC name is 1,1-bis(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1,1-bis(3-chlorophenyl)thiourea
PubChem CID18515542
Molecular FormulaC13H10Cl2N2S
Molecular Weight297.21 g/mol
Exact Mass295.99
IUPAC Name1,1-bis(3-chlorophenyl)thiourea
SMILESNC(=S)N(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C13H10Cl2N2S/c14-9-3-1-5-11(7-9)17(13(16)18)12-6-2-4-10(15)8-12/h1-8H,(H2,16,18)
InChIKeyHHXUCRKWOVLNMR-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 54.38
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-amino-1-(3-chlorophenyl)thiourea
CID 13162100
1-(3-chlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)thiourea
CID 174350995
1-(3-chlorophenyl)-1-(propan-2-ylideneamino)thiourea
CID 134093218
1-(3-chlorophenyl)-1-(2-phenylethyl)thiourea
CID 174322403
1-(3-chlorophenyl)-1-fluorohydrazine
CID 53401109
1-amino-1-(3-chlorophenyl)guanidine
CID 154401016
1-(3-chlorophenyl)-2-hydroxy-1-methylguanidine
CID 88840581
1,3-dichlorobenzene;guanidine
CID 174959611
N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide
CID 131854278
potassium 3-chloro-N-(3-chlorophenyl)-N-oxidoaniline
CID 142203384
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-chlorophenyl)thiourea?
The IUPAC name of 1,1-bis(3-chlorophenyl)thiourea (CID 18515542) is 1,1-bis(3-chlorophenyl)thiourea.
What is the SMILES notation for 1,1-bis(3-chlorophenyl)thiourea?
The canonical SMILES for 1,1-bis(3-chlorophenyl)thiourea is NC(=S)N(c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 1,1-bis(3-chlorophenyl)thiourea?
The InChIKey is HHXUCRKWOVLNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2S/c14-9-3-1-5-11(7-9)17(13(16)18)12-6-2-4-10(15)8-12/h1-8H,(H2,16,18).
What are the key properties of 1,1-bis(3-chlorophenyl)thiourea?
1,1-bis(3-chlorophenyl)thiourea has a molecular weight of 297.21 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-chlorophenyl)thiourea is sourced from PubChem (CID 18515542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).