1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

C23H31N3S — CID 125049107

IUPAC1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1C
InChIInChI=1S/C23H31N3S/c1-16-6-5-13-26(15-16)22-11-8-20(9-12-22)19(4)24-23(27)25-21-10-7-17(2)18(3)14-21/h7-12,14,16,19H,5-6,13,15H2,1-4H3,(H2,24,25,27)/t16-,19+/m0/s1
InChIKeyTVQGHUNIQXODGD-QFBILLFUSA-N
MW381.59 g/mol
LogP5.59
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (PubChem CID 125049107) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
PubChem CID125049107
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1C
InChIInChI=1S/C23H31N3S/c1-16-6-5-13-26(15-16)22-11-8-20(9-12-22)19(4)24-23(27)25-21-10-7-17(2)18(3)14-21/h7-12,14,16,19H,5-6,13,15H2,1-4H3,(H2,24,25,27)/t16-,19+/m0/s1
InChIKeyTVQGHUNIQXODGD-QFBILLFUSA-N
XLogP5.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716782
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047824
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100717482
1-(4-bromo-3-chlorophenyl)-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155060
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048165
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100716581
1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155047

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (CID 125049107) is 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is Cc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The InChIKey is TVQGHUNIQXODGD-QFBILLFUSA-N. The full InChI is InChI=1S/C23H31N3S/c1-16-6-5-13-26(15-16)22-11-8-20(9-12-22)19(4)24-23(27)25-21-10-7-17(2)18(3)14-21/h7-12,14,16,19H,5-6,13,15H2,1-4H3,(H2,24,25,27)/t16-,19+/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea has a molecular weight of 381.59 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 125049107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).