1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea

C16H22N4S — CID 19572963

IUPAC1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea
SMILESCc1cnn(CCCNC(=S)NC(C)c2ccccc2)c1
InChIInChI=1S/C16H22N4S/c1-13-11-18-20(12-13)10-6-9-17-16(21)19-14(2)15-7-4-3-5-8-15/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3,(H2,17,19,21)
InChIKeyVYDSPYBDBMSEES-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.81
Rot. Bonds6

About 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea

1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea (PubChem CID 19572963) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea
PubChem CID19572963
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea
SMILESCc1cnn(CCCNC(=S)NC(C)c2ccccc2)c1
InChIInChI=1S/C16H22N4S/c1-13-11-18-20(12-13)10-6-9-17-16(21)19-14(2)15-7-4-3-5-8-15/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3,(H2,17,19,21)
InChIKeyVYDSPYBDBMSEES-UHFFFAOYSA-N
XLogP2.81
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylthiourea
CID 19573005
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-(1-phenylethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970670
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]-N-[(1S)-1-phenylethyl]propanamide
CID 95301284
1-(2-methoxyethyl)-3-(1-phenylethyl)thiourea
CID 19649785
1-[2-(dimethylamino)ethyl]-3-[(1R)-1-phenylethyl]thiourea
CID 8656313
(Z)-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3-diphenylprop-2-enamide
CID 19327946
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
2-chloro-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-phenylacetamide
CID 114130254

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea (CID 19572963) is 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea is Cc1cnn(CCCNC(=S)NC(C)c2ccccc2)c1.
What is the InChIKey of 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea?
The InChIKey is VYDSPYBDBMSEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-13-11-18-20(12-13)10-6-9-17-16(21)19-14(2)15-7-4-3-5-8-15/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3,(H2,17,19,21).
What are the key properties of 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea?
1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea has a molecular weight of 302.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 19572963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).