[N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea

C12H25N5S — CID 11780638

IUPAC[N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea
SMILESCCN(CC)C1CCC(/N=C(\N)NC(N)=S)CC1
InChIInChI=1S/C12H25N5S/c1-3-17(4-2)10-7-5-9(6-8-10)15-11(13)16-12(14)18/h9-10H,3-8H2,1-2H3,(H5,13,14,15,16,18)
InChIKeyLMBXCNQUGRSDKZ-UHFFFAOYSA-N
MW271.43 g/mol
LogP0.79
Rot. Bonds4

About [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea

[N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea (PubChem CID 11780638) has the molecular formula C12H25N5S and a molecular weight of 271.43 g/mol. Its IUPAC name is [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea.

Molecular Properties

Compound Name[N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea
PubChem CID11780638
Molecular FormulaC12H25N5S
Molecular Weight271.43 g/mol
Exact Mass271.18
IUPAC Name[N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea
SMILESCCN(CC)C1CCC(/N=C(\N)NC(N)=S)CC1
InChIInChI=1S/C12H25N5S/c1-3-17(4-2)10-7-5-9(6-8-10)15-11(13)16-12(14)18/h9-10H,3-8H2,1-2H3,(H5,13,14,15,16,18)
InChIKeyLMBXCNQUGRSDKZ-UHFFFAOYSA-N
XLogP0.79
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea?
The IUPAC name of [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea (CID 11780638) is [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea.
What is the SMILES notation for [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea?
The canonical SMILES for [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea is CCN(CC)C1CCC(/N=C(\N)NC(N)=S)CC1.
What is the InChIKey of [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea?
The InChIKey is LMBXCNQUGRSDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5S/c1-3-17(4-2)10-7-5-9(6-8-10)15-11(13)16-12(14)18/h9-10H,3-8H2,1-2H3,(H5,13,14,15,16,18).
What are the key properties of [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea?
[N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea has a molecular weight of 271.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[4-(diethylamino)cyclohexyl]carbamimidoyl]thiourea is sourced from PubChem (CID 11780638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).