1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C18H21N3O2S3 — CID 102566823

IUPAC1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)Nc2ccc(Sc3ccc(N)cc3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O2S3/c1-18(10-11-26(22,23)12-18)21-17(24)20-14-4-8-16(9-5-14)25-15-6-2-13(19)3-7-15/h2-9H,10-12,19H2,1H3,(H2,20,21,24)
InChIKeyNHHKWWABZCHGMT-UHFFFAOYSA-N
MW407.59 g/mol
LogP3.28
Rot. Bonds4

About 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 102566823) has the molecular formula C18H21N3O2S3 and a molecular weight of 407.59 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID102566823
Molecular FormulaC18H21N3O2S3
Molecular Weight407.59 g/mol
Exact Mass407.08
IUPAC Name1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)Nc2ccc(Sc3ccc(N)cc3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O2S3/c1-18(10-11-26(22,23)12-18)21-17(24)20-14-4-8-16(9-5-14)25-15-6-2-13(19)3-7-15/h2-9H,10-12,19H2,1H3,(H2,20,21,24)
InChIKeyNHHKWWABZCHGMT-UHFFFAOYSA-N
XLogP3.28
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 102566823) is 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CC1(NC(=S)Nc2ccc(Sc3ccc(N)cc3)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is NHHKWWABZCHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S3/c1-18(10-11-26(22,23)12-18)21-17(24)20-14-4-8-16(9-5-14)25-15-6-2-13(19)3-7-15/h2-9H,10-12,19H2,1H3,(H2,20,21,24).
What are the key properties of 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 407.59 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 102566823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).