1-cyclohexyl-3-(diaminomethylideneamino)thiourea

C8H17N5S — CID 45033848

IUPAC1-cyclohexyl-3-(diaminomethylideneamino)thiourea
SMILESNC(N)=NNC(=S)NC1CCCCC1
InChIInChI=1S/C8H17N5S/c9-7(10)12-13-8(14)11-6-4-2-1-3-5-6/h6H,1-5H2,(H4,9,10,12)(H2,11,13,14)
InChIKeyRCYFXMJFJJYFBF-UHFFFAOYSA-N
MW215.33 g/mol
LogP-0.03
Rot. Bonds2

About 1-cyclohexyl-3-(diaminomethylideneamino)thiourea

1-cyclohexyl-3-(diaminomethylideneamino)thiourea (PubChem CID 45033848) has the molecular formula C8H17N5S and a molecular weight of 215.33 g/mol. Its IUPAC name is 1-cyclohexyl-3-(diaminomethylideneamino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(diaminomethylideneamino)thiourea
PubChem CID45033848
Molecular FormulaC8H17N5S
Molecular Weight215.33 g/mol
Exact Mass215.12
IUPAC Name1-cyclohexyl-3-(diaminomethylideneamino)thiourea
SMILESNC(N)=NNC(=S)NC1CCCCC1
InChIInChI=1S/C8H17N5S/c9-7(10)12-13-8(14)11-6-4-2-1-3-5-6/h6H,1-5H2,(H4,9,10,12)(H2,11,13,14)
InChIKeyRCYFXMJFJJYFBF-UHFFFAOYSA-N
XLogP-0.03
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(diaminomethylideneamino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(diaminomethylideneamino)thiourea (CID 45033848) is 1-cyclohexyl-3-(diaminomethylideneamino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(diaminomethylideneamino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(diaminomethylideneamino)thiourea is NC(N)=NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(diaminomethylideneamino)thiourea?
The InChIKey is RCYFXMJFJJYFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5S/c9-7(10)12-13-8(14)11-6-4-2-1-3-5-6/h6H,1-5H2,(H4,9,10,12)(H2,11,13,14).
What are the key properties of 1-cyclohexyl-3-(diaminomethylideneamino)thiourea?
1-cyclohexyl-3-(diaminomethylideneamino)thiourea has a molecular weight of 215.33 g/mol, XLogP of -0.03, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(diaminomethylideneamino)thiourea is sourced from PubChem (CID 45033848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).