1-amino-3-cycloheptylthiourea

C8H17N3S — CID 19847532

IUPAC1-amino-3-cycloheptylthiourea
SMILESNNC(=S)NC1CCCCCC1
InChIInChI=1S/C8H17N3S/c9-11-8(12)10-7-5-3-1-2-4-6-7/h7H,1-6,9H2,(H2,10,11,12)
InChIKeyQIXLAUIFHRMPEL-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.05
Rot. Bonds1

About 1-amino-3-cycloheptylthiourea

1-amino-3-cycloheptylthiourea (PubChem CID 19847532) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-amino-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-amino-3-cycloheptylthiourea
PubChem CID19847532
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name1-amino-3-cycloheptylthiourea
SMILESNNC(=S)NC1CCCCCC1
InChIInChI=1S/C8H17N3S/c9-11-8(12)10-7-5-3-1-2-4-6-7/h7H,1-6,9H2,(H2,10,11,12)
InChIKeyQIXLAUIFHRMPEL-UHFFFAOYSA-N
XLogP1.05
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexylthiosemicarbazide
CID 722813
N1-cyclododecylhydrazine-1-carbothioamide
CID 2730977
4-Octyl-3-thiosemicarbazide
CID 2760251
4-Hexyl-3-thiosemicarbazide
CID 2759283
N-Cycloheptylthiourea
CID 13433274
n-Cyclohexyl-2,2-dimethylhydrazine-1-carbothioamide
CID 2307646
3-Amino-1-(6-methylheptan-2-yl)thiourea
CID 3844907
3-Amino-1-{6-[(aminocarbamothioyl)amino]hexyl}thiourea
CID 4311815
(Dodecylamino)hydrazinomethane-1-thione
CID 4382054
(Decylamino)hydrazinomethane-1-thione
CID 4614128
1-Cyclohexyl-3-(methylamino)thiourea
CID 12869138
4-Heptyl-3-thiosemicarbazide
CID 12999905

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cycloheptylthiourea?
The IUPAC name of 1-amino-3-cycloheptylthiourea (CID 19847532) is 1-amino-3-cycloheptylthiourea.
What is the SMILES notation for 1-amino-3-cycloheptylthiourea?
The canonical SMILES for 1-amino-3-cycloheptylthiourea is NNC(=S)NC1CCCCCC1.
What is the InChIKey of 1-amino-3-cycloheptylthiourea?
The InChIKey is QIXLAUIFHRMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c9-11-8(12)10-7-5-3-1-2-4-6-7/h7H,1-6,9H2,(H2,10,11,12).
What are the key properties of 1-amino-3-cycloheptylthiourea?
1-amino-3-cycloheptylthiourea has a molecular weight of 187.31 g/mol, XLogP of 1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cycloheptylthiourea is sourced from PubChem (CID 19847532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).