(cyclohexylmethylamino)thiourea

C8H17N3S — CID 90036108

IUPAC(cyclohexylmethylamino)thiourea
SMILESNC(=S)NNCC1CCCCC1
InChIInChI=1S/C8H17N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h7,10H,1-6H2,(H3,9,11,12)
InChIKeyXPIKICWHAVPDAZ-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.90
Rot. Bonds3

About (cyclohexylmethylamino)thiourea

(cyclohexylmethylamino)thiourea (PubChem CID 90036108) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is (cyclohexylmethylamino)thiourea.

Molecular Properties

Compound Name(cyclohexylmethylamino)thiourea
PubChem CID90036108
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name(cyclohexylmethylamino)thiourea
SMILESNC(=S)NNCC1CCCCC1
InChIInChI=1S/C8H17N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h7,10H,1-6H2,(H3,9,11,12)
InChIKeyXPIKICWHAVPDAZ-UHFFFAOYSA-N
XLogP0.90
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-cyclohexylpropanoylamino)thiourea
CID 65214782
2-cyclohexylethanethioamide
CID 18755158
2-(cyclohexylmethylamino)oxyacetamide
CID 112672783
2-(cyclohexylmethylamino)benzenecarbothioamide
CID 43371658
potassium cyclohexylmethoxymethanedithioate
CID 143816375
tert-butyl N-(cyclohexylmethylamino)carbamate;ethane
CID 143072952
(cyclononylmethylamino)methanol
CID 137465268
N-carbamothioyl-2-cyclopentylacetamide
CID 23547678
cycloheptylthiourea
CID 13433274
4-[(cyclopentylmethylamino)methyl]cyclohexan-1-amine
CID 115213454
4-(cyclopentylmethoxy)butanethioamide
CID 66323487
1-cyclobutyl-N-(cyclobutylmethyl)methanamine
CID 54206114

Frequently Asked Questions

What is the IUPAC name of (cyclohexylmethylamino)thiourea?
The IUPAC name of (cyclohexylmethylamino)thiourea (CID 90036108) is (cyclohexylmethylamino)thiourea.
What is the SMILES notation for (cyclohexylmethylamino)thiourea?
The canonical SMILES for (cyclohexylmethylamino)thiourea is NC(=S)NNCC1CCCCC1.
What is the InChIKey of (cyclohexylmethylamino)thiourea?
The InChIKey is XPIKICWHAVPDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h7,10H,1-6H2,(H3,9,11,12).
What are the key properties of (cyclohexylmethylamino)thiourea?
(cyclohexylmethylamino)thiourea has a molecular weight of 187.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylmethylamino)thiourea is sourced from PubChem (CID 90036108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).