2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide

C14H19BrN2OS — CID 114882664

IUPAC2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1NC1CCCCCC1O
InChIInChI=1S/C14H19BrN2OS/c15-9-5-4-7-11(13(9)14(16)19)17-10-6-2-1-3-8-12(10)18/h4-5,7,10,12,17-18H,1-3,6,8H2,(H2,16,19)
InChIKeySRQGKBRGNRISLM-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.19
Rot. Bonds3

About 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide

2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide (PubChem CID 114882664) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide
PubChem CID114882664
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1NC1CCCCCC1O
InChIInChI=1S/C14H19BrN2OS/c15-9-5-4-7-11(13(9)14(16)19)17-10-6-2-1-3-8-12(10)18/h4-5,7,10,12,17-18H,1-3,6,8H2,(H2,16,19)
InChIKeySRQGKBRGNRISLM-UHFFFAOYSA-N
XLogP3.19
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol
CID 107633800
2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114881973
2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
CID 79520259
2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
CID 114882131
2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide
CID 114118082
2-(naphthalen-1-ylamino)cycloheptan-1-ol
CID 60897825
2-[(2-hydroxycyclopentyl)amino]benzamide
CID 121349266
6-[(2-hydroxycyclohexyl)amino]pyridine-2-carbothioamide
CID 64595865
2-[(2-aminocyclopropyl)amino]-6-bromobenzamide
CID 114884697
2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
CID 114882446
2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide
CID 114882939
2-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide (CID 114882664) is 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide is NC(=S)c1c(Br)cccc1NC1CCCCCC1O.
What is the InChIKey of 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide?
The InChIKey is SRQGKBRGNRISLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c15-9-5-4-7-11(13(9)14(16)19)17-10-6-2-1-3-8-12(10)18/h4-5,7,10,12,17-18H,1-3,6,8H2,(H2,16,19).
What are the key properties of 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide?
2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114882664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).