1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea

C14H20N2OS — CID 40622518

IUPAC1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
SMILESO[C@H]1CCCC[C@H]1NC(=S)NCc1ccccc1
InChIInChI=1S/C14H20N2OS/c17-13-9-5-4-8-12(13)16-14(18)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,17H,4-5,8-10H2,(H2,15,16,18)/t12-,13+/m1/s1
InChIKeyMQRNCBZBWDBUFJ-OLZOCXBDSA-N
MW264.39 g/mol
LogP1.95
Rot. Bonds3

About 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea

1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea (PubChem CID 40622518) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
PubChem CID40622518
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
SMILESO[C@H]1CCCC[C@H]1NC(=S)NCc1ccccc1
InChIInChI=1S/C14H20N2OS/c17-13-9-5-4-8-12(13)16-14(18)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,17H,4-5,8-10H2,(H2,15,16,18)/t12-,13+/m1/s1
InChIKeyMQRNCBZBWDBUFJ-OLZOCXBDSA-N
XLogP1.95
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
CID 41098017
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
(2-hydroxycyclohexyl) N-benzylcarbamodithioate
CID 71421723
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873393
1-benzyl-3-(cyclohexylcarbamothioyl)urea
CID 134871380
N-benzylcyclopentanecarboxamide
CID 835634

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea?
The IUPAC name of 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea (CID 40622518) is 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea is O[C@H]1CCCC[C@H]1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea?
The InChIKey is MQRNCBZBWDBUFJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20N2OS/c17-13-9-5-4-8-12(13)16-14(18)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,17H,4-5,8-10H2,(H2,15,16,18)/t12-,13+/m1/s1.
What are the key properties of 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea?
1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea has a molecular weight of 264.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea is sourced from PubChem (CID 40622518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).