N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

C24H32N2S — CID 162525728

IUPACN-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESC=C1C2CC3(c4ccccc4)CC1C(C(=S)NC1CCC(CN)CC1)(C2)C3
InChIInChI=1S/C24H32N2S/c1-16-18-11-23(19-5-3-2-4-6-19)13-21(16)24(12-18,15-23)22(27)26-20-9-7-17(14-25)8-10-20/h2-6,17-18,20-21H,1,7-15,25H2,(H,26,27)
InChIKeyNSAIKKNRHUVDCE-UHFFFAOYSA-N
MW380.60 g/mol
LogP4.74
Rot. Bonds4

About N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (PubChem CID 162525728) has the molecular formula C24H32N2S and a molecular weight of 380.60 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
PubChem CID162525728
Molecular FormulaC24H32N2S
Molecular Weight380.60 g/mol
Exact Mass380.23
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESC=C1C2CC3(c4ccccc4)CC1C(C(=S)NC1CCC(CN)CC1)(C2)C3
InChIInChI=1S/C24H32N2S/c1-16-18-11-23(19-5-3-2-4-6-19)13-21(16)24(12-18,15-23)22(27)26-20-9-7-17(14-25)8-10-20/h2-6,17-18,20-21H,1,7-15,25H2,(H,26,27)
InChIKeyNSAIKKNRHUVDCE-UHFFFAOYSA-N
XLogP4.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (CID 162525728) is N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is C=C1C2CC3(c4ccccc4)CC1C(C(=S)NC1CCC(CN)CC1)(C2)C3.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The InChIKey is NSAIKKNRHUVDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2S/c1-16-18-11-23(19-5-3-2-4-6-19)13-21(16)24(12-18,15-23)22(27)26-20-9-7-17(14-25)8-10-20/h2-6,17-18,20-21H,1,7-15,25H2,(H,26,27).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide has a molecular weight of 380.60 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is sourced from PubChem (CID 162525728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).