5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide

C15H20BrN3OS — CID 11899719

IUPAC5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide
SMILESC[C@H]1[C@@H](NC(=S)NC(=O)c2cncc(Br)c2)CCC[C@@H]1C
InChIInChI=1S/C15H20BrN3OS/c1-9-4-3-5-13(10(9)2)18-15(21)19-14(20)11-6-12(16)8-17-7-11/h6-10,13H,3-5H2,1-2H3,(H2,18,19,20,21)/t9-,10+,13-/m0/s1
InChIKeyYHAHWDDJQFCNFB-CWSCBRNRSA-N
MW370.32 g/mol
LogP3.27
Rot. Bonds2

About 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 11899719) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID11899719
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide
SMILESC[C@H]1[C@@H](NC(=S)NC(=O)c2cncc(Br)c2)CCC[C@@H]1C
InChIInChI=1S/C15H20BrN3OS/c1-9-4-3-5-13(10(9)2)18-15(21)19-14(20)11-6-12(16)8-17-7-11/h6-10,13H,3-5H2,1-2H3,(H2,18,19,20,21)/t9-,10+,13-/m0/s1
InChIKeyYHAHWDDJQFCNFB-CWSCBRNRSA-N
XLogP3.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 124726450
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7427450
5-bromo-N-(2-methylcyclobutyl)pyridine-3-carboxamide
CID 130552943
2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
CID 7041207
5-bromo-N-(2-chlorocyclohexyl)pyridine-3-carboxamide
CID 114301232
5-bromo-N-(2,6-dimethylpiperidin-1-yl)pyridine-3-carboxamide
CID 78906628
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
N-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]furan-2-carboxamide
CID 11916086
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
CID 7858471

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide (CID 11899719) is 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide is C[C@H]1[C@@H](NC(=S)NC(=O)c2cncc(Br)c2)CCC[C@@H]1C.
What is the InChIKey of 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is YHAHWDDJQFCNFB-CWSCBRNRSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-9-4-3-5-13(10(9)2)18-15(21)19-14(20)11-6-12(16)8-17-7-11/h6-10,13H,3-5H2,1-2H3,(H2,18,19,20,21)/t9-,10+,13-/m0/s1.
What are the key properties of 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 370.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 11899719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).