1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea

C12H22N2S — CID 124868104

IUPAC1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
SMILESCCCNC(=S)NC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H22N2S/c1-2-5-13-12(15)14-8-11-7-9-3-4-10(11)6-9/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9-,10-,11+/m0/s1
InChIKeyNFUAHOFRICDJBM-GARJFASQSA-N
MW226.39 g/mol
LogP2.30
Rot. Bonds4

About 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea

1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea (PubChem CID 124868104) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
PubChem CID124868104
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
SMILESCCCNC(=S)NC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H22N2S/c1-2-5-13-12(15)14-8-11-7-9-3-4-10(11)6-9/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9-,10-,11+/m0/s1
InChIKeyNFUAHOFRICDJBM-GARJFASQSA-N
XLogP2.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea
CID 115602002
1-[(2-methylcyclopropyl)methyl]-3-propylthiourea
CID 115583247
2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
CID 71388255
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
CID 40547896
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide
CID 63682321
2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)hexanamide
CID 63684003
1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea
CID 115594237
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
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
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea
CID 27138065

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea?
The IUPAC name of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea (CID 124868104) is 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea.
What is the SMILES notation for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea?
The canonical SMILES for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea is CCCNC(=S)NC[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea?
The InChIKey is NFUAHOFRICDJBM-GARJFASQSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-5-13-12(15)14-8-11-7-9-3-4-10(11)6-9/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9-,10-,11+/m0/s1.
What are the key properties of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea?
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea has a molecular weight of 226.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea is sourced from PubChem (CID 124868104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).