3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea

C17H24N2O2S2 — CID 118627890

IUPAC3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea
SMILESCCCC[C@](C)(O)NC(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C17H24N2O2S2/c1-3-4-9-17(2,21)18-16(20)19(12-14-7-5-10-22-14)13-15-8-6-11-23-15/h5-8,10-11,21H,3-4,9,12-13H2,1-2H3,(H,18,20)/t17-/m0/s1
InChIKeyHAMZDVQIZORTFU-KRWDZBQOSA-N
MW352.52 g/mol
LogP4.42
Rot. Bonds8

About 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea

3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea (PubChem CID 118627890) has the molecular formula C17H24N2O2S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea
PubChem CID118627890
Molecular FormulaC17H24N2O2S2
Molecular Weight352.52 g/mol
Exact Mass352.13
IUPAC Name3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea
SMILESCCCC[C@](C)(O)NC(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C17H24N2O2S2/c1-3-4-9-17(2,21)18-16(20)19(12-14-7-5-10-22-14)13-15-8-6-11-23-15/h5-8,10-11,21H,3-4,9,12-13H2,1-2H3,(H,18,20)/t17-/m0/s1
InChIKeyHAMZDVQIZORTFU-KRWDZBQOSA-N
XLogP4.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea 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

N-ethyl-2-methyl-2-(methylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 62848345
[(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid
CID 87945006
N-butyl-2-chloro-N-(thiophen-2-ylmethyl)acetamide
CID 15063295
2-(3,3-dimethylheptyl)thiophene
CID 57210788
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832
1,1-diethyl-3-(2-thiophen-2-ylpropan-2-yl)urea
CID 110870552
1,3-diethyl-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 116654591
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
CID 118113458
N-[1-[ethyl(thiophen-2-ylmethyl)amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 134019558
tert-butyl N-[4-[ethyl(thiophen-2-ylmethyl)amino]-4-oxobutyl]carbamate
CID 134029504
2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea (CID 118627890) is 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea is CCCC[C@](C)(O)NC(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea?
The InChIKey is HAMZDVQIZORTFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O2S2/c1-3-4-9-17(2,21)18-16(20)19(12-14-7-5-10-22-14)13-15-8-6-11-23-15/h5-8,10-11,21H,3-4,9,12-13H2,1-2H3,(H,18,20)/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea?
3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea has a molecular weight of 352.52 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 118627890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).