1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea

C9H14BrN5S — CID 4131210

IUPAC1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NN=Cc1[nH]ncc1Br
InChIInChI=1S/C9H14BrN5S/c1-9(2,3)13-8(16)15-12-5-7-6(10)4-11-14-7/h4-5H,1-3H3,(H,11,14)(H2,13,15,16)
InChIKeyQMPPDWLFMMJBCJ-UHFFFAOYSA-N
MW304.22 g/mol
LogP1.77
Rot. Bonds2

About 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea

1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea (PubChem CID 4131210) has the molecular formula C9H14BrN5S and a molecular weight of 304.22 g/mol. Its IUPAC name is 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea
PubChem CID4131210
Molecular FormulaC9H14BrN5S
Molecular Weight304.22 g/mol
Exact Mass303.02
IUPAC Name1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NN=Cc1[nH]ncc1Br
InChIInChI=1S/C9H14BrN5S/c1-9(2,3)13-8(16)15-12-5-7-6(10)4-11-14-7/h4-5H,1-3H3,(H,11,14)(H2,13,15,16)
InChIKeyQMPPDWLFMMJBCJ-UHFFFAOYSA-N
XLogP1.77
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 2727280
1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
CID 2798126
1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
CID 2725308
1-tert-butyl-3-[2-(tert-butylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 2725287
(E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine
CID 135821456
1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
CID 131990815
1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
CID 2725353
1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
CID 136843636
4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3092710
1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
CID 2797636
4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 835569
4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6869074

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea?
The IUPAC name of 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea (CID 4131210) is 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea.
What is the SMILES notation for 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea?
The canonical SMILES for 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea is CC(C)(C)NC(=S)NN=Cc1[nH]ncc1Br.
What is the InChIKey of 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea?
The InChIKey is QMPPDWLFMMJBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN5S/c1-9(2,3)13-8(16)15-12-5-7-6(10)4-11-14-7/h4-5H,1-3H3,(H,11,14)(H2,13,15,16).
What are the key properties of 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea?
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea has a molecular weight of 304.22 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea is sourced from PubChem (CID 4131210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).