1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea

C19H31N3S — CID 9283871

IUPAC1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCC(C)c1ccc(CN(C(=S)NCCCN(C)C)C2CC2)cc1
InChIInChI=1S/C19H31N3S/c1-15(2)17-8-6-16(7-9-17)14-22(18-10-11-18)19(23)20-12-5-13-21(3)4/h6-9,15,18H,5,10-14H2,1-4H3,(H,20,23)
InChIKeyFGBIBWGRHNLEKF-UHFFFAOYSA-N
MW333.55 g/mol
LogP3.60
Rot. Bonds8

About 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea

1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea (PubChem CID 9283871) has the molecular formula C19H31N3S and a molecular weight of 333.55 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
PubChem CID9283871
Molecular FormulaC19H31N3S
Molecular Weight333.55 g/mol
Exact Mass333.22
IUPAC Name1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCC(C)c1ccc(CN(C(=S)NCCCN(C)C)C2CC2)cc1
InChIInChI=1S/C19H31N3S/c1-15(2)17-8-6-16(7-9-17)14-22(18-10-11-18)19(23)20-12-5-13-21(3)4/h6-9,15,18H,5,10-14H2,1-4H3,(H,20,23)
InChIKeyFGBIBWGRHNLEKF-UHFFFAOYSA-N
XLogP3.60
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea (CID 9283871) is 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea is CC(C)c1ccc(CN(C(=S)NCCCN(C)C)C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The InChIKey is FGBIBWGRHNLEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-15(2)17-8-6-16(7-9-17)14-22(18-10-11-18)19(23)20-12-5-13-21(3)4/h6-9,15,18H,5,10-14H2,1-4H3,(H,20,23).
What are the key properties of 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?
1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea has a molecular weight of 333.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-(dimethylamino)propyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea is sourced from PubChem (CID 9283871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).