1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea

C15H16N4OS — CID 7299485

IUPAC1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea
SMILESC[C@H](NC(=S)NNC(=O)c1ccncc1)c1ccccc1
InChIInChI=1S/C15H16N4OS/c1-11(12-5-3-2-4-6-12)17-15(21)19-18-14(20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1
InChIKeyFLKDRZHKIDIHKL-NSHDSACASA-N
MW300.39 g/mol
LogP1.95
Rot. Bonds3

About 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea

1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea (PubChem CID 7299485) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea
PubChem CID7299485
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea
SMILESC[C@H](NC(=S)NNC(=O)c1ccncc1)c1ccccc1
InChIInChI=1S/C15H16N4OS/c1-11(12-5-3-2-4-6-12)17-15(21)19-18-14(20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1
InChIKeyFLKDRZHKIDIHKL-NSHDSACASA-N
XLogP1.95
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
4-benzoyl-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40513318
1-(cyclopropanecarbonylamino)-3-[(1S)-1-phenylethyl]thiourea
CID 27209991
1-[(2-methoxyacetyl)amino]-3-[(1R)-1-phenylethyl]thiourea
CID 2207675
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
CID 134113820
N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 51073131
N-[1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 17173747
N-[(1S)-1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 42563511
3,5-dihydroxy-N-(1-pyridin-4-ylethyl)benzamide
CID 103891609
N-[1-(4-aminophenyl)ethyl]pyridine-4-carboxamide
CID 43297585
N-[(1S)-2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide
CID 110286640

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea (CID 7299485) is 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea is C[C@H](NC(=S)NNC(=O)c1ccncc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea?
The InChIKey is FLKDRZHKIDIHKL-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4OS/c1-11(12-5-3-2-4-6-12)17-15(21)19-18-14(20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea?
1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea has a molecular weight of 300.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea is sourced from PubChem (CID 7299485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).