1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea

C16H21N3OS2 — CID 99793946

IUPAC1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea
SMILESCCS[C@@H]1CCC[C@H](NC(=O)Nc2ccc3sncc3c2)C1
InChIInChI=1S/C16H21N3OS2/c1-2-21-14-5-3-4-12(9-14)18-16(20)19-13-6-7-15-11(8-13)10-17-22-15/h6-8,10,12,14H,2-5,9H2,1H3,(H2,18,19,20)/t12-,14+/m0/s1
InChIKeyZSSCLGOPEOEKRM-GXTWGEPZSA-N
MW335.50 g/mol
LogP4.48
Rot. Bonds4

About 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea

1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea (PubChem CID 99793946) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea
PubChem CID99793946
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea
SMILESCCS[C@@H]1CCC[C@H](NC(=O)Nc2ccc3sncc3c2)C1
InChIInChI=1S/C16H21N3OS2/c1-2-21-14-5-3-4-12(9-14)18-16(20)19-13-6-7-15-11(8-13)10-17-22-15/h6-8,10,12,14H,2-5,9H2,1H3,(H2,18,19,20)/t12-,14+/m0/s1
InChIKeyZSSCLGOPEOEKRM-GXTWGEPZSA-N
XLogP4.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea
CID 71978962
2-amino-N-(3-ethylsulfanylcyclohexyl)acetamide;hydrochloride
CID 119343755
2-amino-N-(3-ethylsulfanylcyclohexyl)benzamide
CID 119945966
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
N-(3-ethylsulfanylcyclohexyl)-3-pyridin-3-ylprop-2-enamide
CID 71979347
1-(3-ethylsulfanylcyclohexyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 111751211
1-amino-N-(3-ethylsulfanylcyclohexyl)cyclopentane-1-carboxamide;hydrochloride
CID 119343768
N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 75511056
3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride
CID 120611790
(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide
CID 129401437
1-(3,4-dimethylphenyl)-3-[(1R,3S)-3-hydroxycyclohexyl]urea
CID 95983941
N-[5-(cyclohexylcarbamoylamino)-1,3-benzothiazol-2-yl]acetamide
CID 46385341

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea?
The IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea (CID 99793946) is 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea.
What is the SMILES notation for 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea?
The canonical SMILES for 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea is CCS[C@@H]1CCC[C@H](NC(=O)Nc2ccc3sncc3c2)C1.
What is the InChIKey of 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea?
The InChIKey is ZSSCLGOPEOEKRM-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-2-21-14-5-3-4-12(9-14)18-16(20)19-13-6-7-15-11(8-13)10-17-22-15/h6-8,10,12,14H,2-5,9H2,1H3,(H2,18,19,20)/t12-,14+/m0/s1.
What are the key properties of 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea?
1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea has a molecular weight of 335.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea is sourced from PubChem (CID 99793946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).