N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide

C17H30N2OS — CID 63682321

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCC1CC2CCC1C2)C(N)=S
InChIInChI=1S/C17H30N2OS/c1-3-7-17(8-4-2,15(18)21)16(20)19-11-14-10-12-5-6-13(14)9-12/h12-14H,3-11H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyIBVZDQGUWGNVHU-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.41
Rot. Bonds8

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide (PubChem CID 63682321) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide
PubChem CID63682321
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCC1CC2CCC1C2)C(N)=S
InChIInChI=1S/C17H30N2OS/c1-3-7-17(8-4-2,15(18)21)16(20)19-11-14-10-12-5-6-13(14)9-12/h12-14H,3-11H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyIBVZDQGUWGNVHU-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutanamide
CID 114290714
2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
CID 71388255
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
CID 124868104
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)hexanamide
CID 63684003
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83031256
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylcyclopentyl)methyl]-2-propylpentanamide
CID 107420169
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloropropanamide
CID 63683466
2,2,2-trifluoroethyl N-(2-bicyclo[2.2.1]heptanylmethyl)carbamate
CID 62734672
4-(2-bicyclo[2.2.1]heptanylmethylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299667
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide (CID 63682321) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide is CCCC(CCC)(C(=O)NCC1CC2CCC1C2)C(N)=S.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide?
The InChIKey is IBVZDQGUWGNVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-3-7-17(8-4-2,15(18)21)16(20)19-11-14-10-12-5-6-13(14)9-12/h12-14H,3-11H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide has a molecular weight of 310.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide is sourced from PubChem (CID 63682321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).