1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea

C15H23N5OS2 — CID 8626475

IUPAC1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea
SMILESCC(C)NC(=S)NNC(=O)c1cccc(NC(=S)NC(C)C)c1
InChIInChI=1S/C15H23N5OS2/c1-9(2)16-14(22)18-12-7-5-6-11(8-12)13(21)19-20-15(23)17-10(3)4/h5-10H,1-4H3,(H,19,21)(H2,16,18,22)(H2,17,20,23)
InChIKeyFFJGNEDEYWDULJ-UHFFFAOYSA-N
MW353.52 g/mol
LogP1.90
Rot. Bonds4

About 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea

1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea (PubChem CID 8626475) has the molecular formula C15H23N5OS2 and a molecular weight of 353.52 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea
PubChem CID8626475
Molecular FormulaC15H23N5OS2
Molecular Weight353.52 g/mol
Exact Mass353.13
IUPAC Name1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea
SMILESCC(C)NC(=S)NNC(=O)c1cccc(NC(=S)NC(C)C)c1
InChIInChI=1S/C15H23N5OS2/c1-9(2)16-14(22)18-12-7-5-6-11(8-12)13(21)19-20-15(23)17-10(3)4/h5-10H,1-4H3,(H,19,21)(H2,16,18,22)(H2,17,20,23)
InChIKeyFFJGNEDEYWDULJ-UHFFFAOYSA-N
XLogP1.90
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.52
LogP ≤ 51.90
H-Bond Donors ≤ 55
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-[3-[1-[2-(propan-2-ylcarbamothioyl)hydrazinyl]ethenyl]phenyl]acetamide
CID 2341738
3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197683
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
1-[3-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46429431
3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
CID 17199205
2-ethoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197719
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea
CID 78868165
1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea
CID 134097128
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17197365
3-[[(2R)-2-aminopropanoyl]amino]-N-propan-2-ylbenzamide
CID 54995638

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea?
The IUPAC name of 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea (CID 8626475) is 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea is CC(C)NC(=S)NNC(=O)c1cccc(NC(=S)NC(C)C)c1.
What is the InChIKey of 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea?
The InChIKey is FFJGNEDEYWDULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS2/c1-9(2)16-14(22)18-12-7-5-6-11(8-12)13(21)19-20-15(23)17-10(3)4/h5-10H,1-4H3,(H,19,21)(H2,16,18,22)(H2,17,20,23).
What are the key properties of 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea?
1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea has a molecular weight of 353.52 g/mol, XLogP of 1.90, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea is sourced from PubChem (CID 8626475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).