1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea

C16H23N3OS2 — CID 40618931

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCCc1c(C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)csc1C
InChIInChI=1S/C16H23N3OS2/c1-3-12-9(2)22-8-13(12)15(20)18-19-16(21)17-14-7-10-4-5-11(14)6-10/h8,10-11,14H,3-7H2,1-2H3,(H,18,20)(H2,17,19,21)/t10-,11+,14-/m0/s1
InChIKeyOLYVILMCKRBCMW-WDMOLILDSA-N
MW337.51 g/mol
LogP2.92
Rot. Bonds3

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea (PubChem CID 40618931) has the molecular formula C16H23N3OS2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
PubChem CID40618931
Molecular FormulaC16H23N3OS2
Molecular Weight337.51 g/mol
Exact Mass337.13
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCCc1c(C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)csc1C
InChIInChI=1S/C16H23N3OS2/c1-3-12-9(2)22-8-13(12)15(20)18-19-16(21)17-14-7-10-4-5-11(14)6-10/h8,10-11,14H,3-7H2,1-2H3,(H,18,20)(H2,17,19,21)/t10-,11+,14-/m0/s1
InChIKeyOLYVILMCKRBCMW-WDMOLILDSA-N
XLogP2.92
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea
CID 98331191
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
CID 11919283
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 98393025
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(3-hydroxynaphthalene-2-carbonyl)amino]thiourea
CID 98552547
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 5163035
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 6590973
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 16553936
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
CID 11888736

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea (CID 40618931) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea is CCc1c(C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)csc1C.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is OLYVILMCKRBCMW-WDMOLILDSA-N. The full InChI is InChI=1S/C16H23N3OS2/c1-3-12-9(2)22-8-13(12)15(20)18-19-16(21)17-14-7-10-4-5-11(14)6-10/h8,10-11,14H,3-7H2,1-2H3,(H,18,20)(H2,17,19,21)/t10-,11+,14-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 337.51 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 40618931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).