1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea

C16H26N4O4S2 — CID 9149900

IUPAC1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NNC(=S)NCCC(C)C)cc1
InChIInChI=1S/C16H26N4O4S2/c1-11(2)9-10-17-16(25)19-18-15(21)12(3)20-26(22,23)14-7-5-13(24-4)6-8-14/h5-8,11-12,20H,9-10H2,1-4H3,(H,18,21)(H2,17,19,25)/t12-/m0/s1
InChIKeyXXEULNKCTQTINS-LBPRGKRZSA-N
MW402.54 g/mol
LogP0.90
Rot. Bonds8

About 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea

1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea (PubChem CID 9149900) has the molecular formula C16H26N4O4S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea
PubChem CID9149900
Molecular FormulaC16H26N4O4S2
Molecular Weight402.54 g/mol
Exact Mass402.14
IUPAC Name1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NNC(=S)NCCC(C)C)cc1
InChIInChI=1S/C16H26N4O4S2/c1-11(2)9-10-17-16(25)19-18-15(21)12(3)20-26(22,23)14-7-5-13(24-4)6-8-14/h5-8,11-12,20H,9-10H2,1-4H3,(H,18,21)(H2,17,19,25)/t12-/m0/s1
InChIKeyXXEULNKCTQTINS-LBPRGKRZSA-N
XLogP0.90
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-butyl-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3558322
2-[(4-methoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 5026363
N-(1-hydrazinyl-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
CID 3351082
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 34675609
2-[(4-methoxyphenyl)sulfonylamino]-N-phenylpropanamide
CID 2980013
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9208122
3-(furan-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]-N-(3-methylbutyl)propanamide
CID 4570118
(2R)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 124548460
4-methoxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 19681894
4-[(4-methoxyphenyl)methylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 109060824

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea (CID 9149900) is 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NNC(=S)NCCC(C)C)cc1.
What is the InChIKey of 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea?
The InChIKey is XXEULNKCTQTINS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N4O4S2/c1-11(2)9-10-17-16(25)19-18-15(21)12(3)20-26(22,23)14-7-5-13(24-4)6-8-14/h5-8,11-12,20H,9-10H2,1-4H3,(H,18,21)(H2,17,19,25)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea?
1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea has a molecular weight of 402.54 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9149900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).