1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea

C17H24N4S2 — CID 11888736

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)c(C)c1
InChIInChI=1S/C17H24N4S2/c1-10-3-6-14(11(2)7-10)18-16(22)20-21-17(23)19-15-9-12-4-5-13(15)8-12/h3,6-7,12-13,15H,4-5,8-9H2,1-2H3,(H2,18,20,22)(H2,19,21,23)/t12-,13+,15+/m0/s1
InChIKeyPIQPLEMKIUPDRB-GZBFAFLISA-N
MW348.54 g/mol
LogP3.16
Rot. Bonds2

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea (PubChem CID 11888736) has the molecular formula C17H24N4S2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
PubChem CID11888736
Molecular FormulaC17H24N4S2
Molecular Weight348.54 g/mol
Exact Mass348.14
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)c(C)c1
InChIInChI=1S/C17H24N4S2/c1-10-3-6-14(11(2)7-10)18-16(22)20-21-17(23)19-15-9-12-4-5-13(15)8-12/h3,6-7,12-13,15H,4-5,8-9H2,1-2H3,(H2,18,20,22)(H2,19,21,23)/t12-,13+,15+/m0/s1
InChIKeyPIQPLEMKIUPDRB-GZBFAFLISA-N
XLogP3.16
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
CID 11919348
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
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-[(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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 19651465
methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-3-methoxyphenyl]-2-methoxyphenyl]thiourea
CID 21456074
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea
CID 5043187

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea (CID 11888736) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea is Cc1ccc(NC(=S)NNC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)c(C)c1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea?
The InChIKey is PIQPLEMKIUPDRB-GZBFAFLISA-N. The full InChI is InChI=1S/C17H24N4S2/c1-10-3-6-14(11(2)7-10)18-16(22)20-21-17(23)19-15-9-12-4-5-13(15)8-12/h3,6-7,12-13,15H,4-5,8-9H2,1-2H3,(H2,18,20,22)(H2,19,21,23)/t12-,13+,15+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea has a molecular weight of 348.54 g/mol, XLogP of 3.16, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 11888736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).