3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide

C14H19ClN2S — CID 114100294

IUPAC3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide
SMILESCCCC1(CNc2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C14H19ClN2S/c1-2-5-14(6-7-14)9-17-12-4-3-10(13(16)18)8-11(12)15/h3-4,8,17H,2,5-7,9H2,1H3,(H2,16,18)
InChIKeyLWRWBEBATQWUOY-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.97
Rot. Bonds6

About 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide

3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide (PubChem CID 114100294) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide
PubChem CID114100294
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide
SMILESCCCC1(CNc2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C14H19ClN2S/c1-2-5-14(6-7-14)9-17-12-4-3-10(13(16)18)8-11(12)15/h3-4,8,17H,2,5-7,9H2,1H3,(H2,16,18)
InChIKeyLWRWBEBATQWUOY-UHFFFAOYSA-N
XLogP3.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide (CID 114100294) is 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide is CCCC1(CNc2ccc(C(N)=S)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide?
The InChIKey is LWRWBEBATQWUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-2-5-14(6-7-14)9-17-12-4-3-10(13(16)18)8-11(12)15/h3-4,8,17H,2,5-7,9H2,1H3,(H2,16,18).
What are the key properties of 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide?
3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114100294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).