N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide

C11H21N3OS — CID 107216870

IUPACN-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide
SMILESOCCN1CCCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C11H21N3OS/c15-9-8-13-4-1-5-14(7-6-13)11(16)12-10-2-3-10/h10,15H,1-9H2,(H,12,16)
InChIKeyGMLILHHKSOILEL-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.02
Rot. Bonds3

About N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide

N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide (PubChem CID 107216870) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide
PubChem CID107216870
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC NameN-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide
SMILESOCCN1CCCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C11H21N3OS/c15-9-8-13-4-1-5-14(7-6-13)11(16)12-10-2-3-10/h10,15H,1-9H2,(H,12,16)
InChIKeyGMLILHHKSOILEL-UHFFFAOYSA-N
XLogP0.02
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.02
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

N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63309757
N-cyclobutyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 116658505
N-cyclopropylazocane-1-carbothioamide
CID 115570256
cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 4888703
N-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanamide
CID 63310068
N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carbothioamide
CID 116508807
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
[3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226614
N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide
CID 116508623
N-cyclopropyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579026

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide (CID 107216870) is N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide is OCCN1CCCN(C(=S)NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is GMLILHHKSOILEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c15-9-8-13-4-1-5-14(7-6-13)11(16)12-10-2-3-10/h10,15H,1-9H2,(H,12,16).
What are the key properties of N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide?
N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 243.38 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 107216870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).