1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea

C23H35N7S2 — CID 162344959

IUPAC1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
SMILESCC(=NNC(=S)NC1CCCCC1)c1cccc(C(C)=NNC(=S)NC2CCCCC2)n1
InChIInChI=1S/C23H35N7S2/c1-16(27-29-22(31)24-18-10-5-3-6-11-18)20-14-9-15-21(26-20)17(2)28-30-23(32)25-19-12-7-4-8-13-19/h9,14-15,18-19H,3-8,10-13H2,1-2H3,(H2,24,29,31)(H2,25,30,32)
InChIKeyHAYXVEKOOLVBOU-UHFFFAOYSA-N
MW473.72 g/mol
LogP4.12
Rot. Bonds6

About 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea

1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea (PubChem CID 162344959) has the molecular formula C23H35N7S2 and a molecular weight of 473.72 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
PubChem CID162344959
Molecular FormulaC23H35N7S2
Molecular Weight473.72 g/mol
Exact Mass473.24
IUPAC Name1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
SMILESCC(=NNC(=S)NC1CCCCC1)c1cccc(C(C)=NNC(=S)NC2CCCCC2)n1
InChIInChI=1S/C23H35N7S2/c1-16(27-29-22(31)24-18-10-5-3-6-11-18)20-14-9-15-21(26-20)17(2)28-30-23(32)25-19-12-7-4-8-13-19/h9,14-15,18-19H,3-8,10-13H2,1-2H3,(H2,24,29,31)(H2,25,30,32)
InChIKeyHAYXVEKOOLVBOU-UHFFFAOYSA-N
XLogP4.12
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.72
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-cyclohexyl-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 4226661
1-cyclohexyl-3-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]thiourea
CID 135731260
1-cyclohexyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135612403
1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea
CID 17337965
1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea
CID 4225121
2-N-cycloheptyl-6-N-cyclohexylpyridine-2,6-dicarboxamide
CID 109095319
2-N-cycloheptyl-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093881
1-cyclopropyl-3-[(E)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]thiourea
CID 75362093
1-[(Z)-[amino-(4-phenyl-2-pyridinyl)methylidene]amino]-3-cyclohexylthiourea
CID 170856640
1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea
CID 5062296
3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea
CID 5465930
1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
CID 96996119

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea (CID 162344959) is 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea is CC(=NNC(=S)NC1CCCCC1)c1cccc(C(C)=NNC(=S)NC2CCCCC2)n1.
What is the InChIKey of 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The InChIKey is HAYXVEKOOLVBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7S2/c1-16(27-29-22(31)24-18-10-5-3-6-11-18)20-14-9-15-21(26-20)17(2)28-30-23(32)25-19-12-7-4-8-13-19/h9,14-15,18-19H,3-8,10-13H2,1-2H3,(H2,24,29,31)(H2,25,30,32).
What are the key properties of 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea has a molecular weight of 473.72 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea is sourced from PubChem (CID 162344959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).