1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea

C16H22N4O2S2 — CID 59088066

IUPAC1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
SMILESCn1cccc1CCNC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H22N4O2S2/c1-20-11-3-4-15(20)9-10-17-16(23)18-12-13-5-7-14(8-6-13)19-24(2,21)22/h3-8,11,19H,9-10,12H2,1-2H3,(H2,17,18,23)
InChIKeyXPSFJSHFUNVVEC-UHFFFAOYSA-N
MW366.51 g/mol
LogP1.60
Rot. Bonds7

About 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea

1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea (PubChem CID 59088066) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
PubChem CID59088066
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
SMILESCn1cccc1CCNC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H22N4O2S2/c1-20-11-3-4-15(20)9-10-17-16(23)18-12-13-5-7-14(8-6-13)19-24(2,21)22/h3-8,11,19H,9-10,12H2,1-2H3,(H2,17,18,23)
InChIKeyXPSFJSHFUNVVEC-UHFFFAOYSA-N
XLogP1.60
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(methanesulfonamido)phenyl]methyl]-3-[(4-triethylsilylphenyl)methyl]thiourea
CID 46229465
N-[2-[(1-methylpyrrol-2-yl)methylamino]phenyl]methanesulfonamide
CID 62131328
1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
CID 3001098
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea
CID 87702113
3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855045
1-[4-(methanesulfonamido)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108875243
2-fluoro-N-[2-(1-methylpyrrol-2-yl)ethyl]benzamide
CID 21234303
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958
N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 57203958

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The IUPAC name of 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea (CID 59088066) is 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea is Cn1cccc1CCNC(=S)NCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The InChIKey is XPSFJSHFUNVVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-20-11-3-4-15(20)9-10-17-16(23)18-12-13-5-7-14(8-6-13)19-24(2,21)22/h3-8,11,19H,9-10,12H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea has a molecular weight of 366.51 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea is sourced from PubChem (CID 59088066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).