1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea

C22H28N4S — CID 8660529

IUPAC1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H28N4S/c1-4-13-23-22(27)25-14-19(16-9-11-17(12-10-16)26(2)3)20-15-24-21-8-6-5-7-18(20)21/h5-12,15,19,24H,4,13-14H2,1-3H3,(H2,23,25,27)/t19-/m0/s1
InChIKeySQPBGSCRLQJAMK-IBGZPJMESA-N
MW380.56 g/mol
LogP4.24
Rot. Bonds7

About 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea

1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea (PubChem CID 8660529) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea
PubChem CID8660529
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H28N4S/c1-4-13-23-22(27)25-14-19(16-9-11-17(12-10-16)26(2)3)20-15-24-21-8-6-5-7-18(20)21/h5-12,15,19,24H,4,13-14H2,1-3H3,(H2,23,25,27)/t19-/m0/s1
InChIKeySQPBGSCRLQJAMK-IBGZPJMESA-N
XLogP4.24
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.24
H-Bond Donors ≤ 53
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-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
CID 2108617
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
CID 172695613
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 43004905
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethoxy)propanamide
CID 86949984
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 31854198
2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 43005305
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 26918563
2-(4-acetamidophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41084156
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 9464980
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 43004910
1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
CID 42997038

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea?
The IUPAC name of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea (CID 8660529) is 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea.
What is the SMILES notation for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea?
The canonical SMILES for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea is CCCNC(=S)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea?
The InChIKey is SQPBGSCRLQJAMK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4S/c1-4-13-23-22(27)25-14-19(16-9-11-17(12-10-16)26(2)3)20-15-24-21-8-6-5-7-18(20)21/h5-12,15,19,24H,4,13-14H2,1-3H3,(H2,23,25,27)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea?
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea has a molecular weight of 380.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea is sourced from PubChem (CID 8660529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).