1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea

C21H29N3O2S2 — CID 10093552

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea
SMILESC[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H29N3O2S2/c1-15(17-8-12-19(13-9-17)24-28(5,25)26)23-20(27)22-14-16-6-10-18(11-7-16)21(2,3)4/h6-13,15,24H,14H2,1-5H3,(H2,22,23,27)/t15-/m1/s1
InChIKeyMRGDOZGZFFCDRJ-OAHLLOKOSA-N
MW419.62 g/mol
LogP4.08
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea (PubChem CID 10093552) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea
PubChem CID10093552
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea
SMILESC[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H29N3O2S2/c1-15(17-8-12-19(13-9-17)24-28(5,25)26)23-20(27)22-14-16-6-10-18(11-7-16)21(2,3)4/h6-13,15,24H,14H2,1-5H3,(H2,22,23,27)/t15-/m1/s1
InChIKeyMRGDOZGZFFCDRJ-OAHLLOKOSA-N
XLogP4.08
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea (CID 10093552) is 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea is C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea?
The InChIKey is MRGDOZGZFFCDRJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-15(17-8-12-19(13-9-17)24-28(5,25)26)23-20(27)22-14-16-6-10-18(11-7-16)21(2,3)4/h6-13,15,24H,14H2,1-5H3,(H2,22,23,27)/t15-/m1/s1.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea has a molecular weight of 419.62 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea is sourced from PubChem (CID 10093552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).